2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid

C20H22FN3O4 — CID 122109906

IUPAC2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C20H22FN3O4/c1-24(13-14-5-3-2-4-6-14)20(28)22-10-9-18(25)23-16-8-7-15(11-19(26)27)17(21)12-16/h2-8,12H,9-11,13H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyOTWJDDXTXIOKJJ-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.62
Rot. Bonds8

About 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid

2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid (PubChem CID 122109906) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
PubChem CID122109906
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C20H22FN3O4/c1-24(13-14-5-3-2-4-6-14)20(28)22-10-9-18(25)23-16-8-7-15(11-19(26)27)17(21)12-16/h2-8,12H,9-11,13H2,1H3,(H,22,28)(H,23,25)(H,26,27)
InChIKeyOTWJDDXTXIOKJJ-UHFFFAOYSA-N
XLogP2.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide;hydrochloride
CID 119419694
methyl 2-[[2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]phenyl]acetyl]amino]acetate
CID 56513173
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 56581863
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
2-[3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]pyrazol-1-yl]acetic acid
CID 119231174
N-(5-amino-2-methylphenyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide;hydrochloride
CID 120568392
2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
CID 122110097
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanamide
CID 56513837
3-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 56580226
3-[[benzyl(methyl)carbamoyl]amino]-N-(3-pyrazin-2-yloxyphenyl)propanamide
CID 56556873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid (CID 122109906) is 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid is CN(Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid?
The InChIKey is OTWJDDXTXIOKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-24(13-14-5-3-2-4-6-14)20(28)22-10-9-18(25)23-16-8-7-15(11-19(26)27)17(21)12-16/h2-8,12H,9-11,13H2,1H3,(H,22,28)(H,23,25)(H,26,27).
What are the key properties of 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid?
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).